sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate

C18H13N4NaO3S — CID 139238907

IUPACsodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=C/c2ccccn2)ccc1/N=C/c1ccccn1.[Na+]
InChIInChI=1S/C18H14N4O3S.Na/c23-26(24,25)18-11-14(21-12-15-5-1-3-9-19-15)7-8-17(18)22-13-16-6-2-4-10-20-16;/h1-13H,(H,23,24,25);/q;+1/p-1/b21-12+,22-13+;
InChIKeyHMHFZIKSVXSTFD-GEIVNNGUSA-M
MW388.38 g/mol
LogP-0.11
Rot. Bonds5

About sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate

sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate (PubChem CID 139238907) has the molecular formula C18H13N4NaO3S and a molecular weight of 388.38 g/mol. Its IUPAC name is sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate
PubChem CID139238907
Molecular FormulaC18H13N4NaO3S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC Namesodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate
SMILESO=S(=O)([O-])c1cc(/N=C/c2ccccn2)ccc1/N=C/c1ccccn1.[Na+]
InChIInChI=1S/C18H14N4O3S.Na/c23-26(24,25)18-11-14(21-12-15-5-1-3-9-19-15)7-8-17(18)22-13-16-6-2-4-10-20-16;/h1-13H,(H,23,24,25);/q;+1/p-1/b21-12+,22-13+;
InChIKeyHMHFZIKSVXSTFD-GEIVNNGUSA-M
XLogP-0.11
TPSA107.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate?
The IUPAC name of sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate (CID 139238907) is sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate.
What is the SMILES notation for sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate?
The canonical SMILES for sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate is O=S(=O)([O-])c1cc(/N=C/c2ccccn2)ccc1/N=C/c1ccccn1.[Na+].
What is the InChIKey of sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate?
The InChIKey is HMHFZIKSVXSTFD-GEIVNNGUSA-M. The full InChI is InChI=1S/C18H14N4O3S.Na/c23-26(24,25)18-11-14(21-12-15-5-1-3-9-19-15)7-8-17(18)22-13-16-6-2-4-10-20-16;/h1-13H,(H,23,24,25);/q;+1/p-1/b21-12+,22-13+;.
What are the key properties of sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate?
sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate has a molecular weight of 388.38 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-bis(pyridin-2-ylmethylideneamino)benzenesulfonate is sourced from PubChem (CID 139238907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).